2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrochloride

C10H17Cl — CID 69250215

IUPAC2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrochloride
SMILESCC1=C2CC(CC1)C2(C)C.Cl
InChIInChI=1S/C10H16.ClH/c1-7-4-5-8-6-9(7)10(8,2)3;/h8H,4-6H2,1-3H3;1H
InChIKeyKRJHCYXCULANRX-UHFFFAOYSA-N
MW172.70 g/mol
LogP3.56
Rot. Bonds

About 2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrochloride

2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrochloride (PubChem CID 69250215) has the molecular formula C10H17Cl and a molecular weight of 172.70 g/mol. Its IUPAC name is 2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrochloride.

Molecular Properties

Compound Name2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrochloride
PubChem CID69250215
Molecular FormulaC10H17Cl
Molecular Weight172.70 g/mol
Exact Mass172.10
IUPAC Name2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrochloride
SMILESCC1=C2CC(CC1)C2(C)C.Cl
InChIInChI=1S/C10H16.ClH/c1-7-4-5-8-6-9(7)10(8,2)3;/h8H,4-6H2,1-3H3;1H
InChIKeyKRJHCYXCULANRX-UHFFFAOYSA-N
XLogP3.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.70
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(+-)-alpha-Pinene
CID 6654
alpha-Pinene, (+)-
CID 82227
(-)-alpha-Pinene
CID 440968
Trans-alpha-Bergamotene
CID 6429302
alpha-CIS-BERGAMOTENE
CID 6429303
alpha-Bergamotene
CID 86608
Npc215012
CID 91753502
L-alpha-Pinene
CID 12223113
Somaliensene A
CID 139589960
(E)-alpha-bergamotene
CID 13889654
(1R,5R,6R)-2,6-Dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-2-ene
CID 13889655
(S)-1-Methyl-4-((1R,2S)-1-methyl-2-(prop-1-en-2-yl)cyclobutyl)cyclohex-1-ene
CID 21580469

Frequently Asked Questions

What is the IUPAC name of 2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrochloride?
The IUPAC name of 2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrochloride (CID 69250215) is 2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrochloride.
What is the SMILES notation for 2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrochloride?
The canonical SMILES for 2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrochloride is CC1=C2CC(CC1)C2(C)C.Cl.
What is the InChIKey of 2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrochloride?
The InChIKey is KRJHCYXCULANRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16.ClH/c1-7-4-5-8-6-9(7)10(8,2)3;/h8H,4-6H2,1-3H3;1H.
What are the key properties of 2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrochloride?
2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrochloride has a molecular weight of 172.70 g/mol, XLogP of 3.56, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrochloride is sourced from PubChem (CID 69250215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).